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- W2806422408 endingPage "216" @default.
- W2806422408 startingPage "171" @default.
- W2806422408 abstract "Instanton theory provides a simple description of a quantum tunnelling process in terms of an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics principles and is derived from a semiclassical approximation to the path-integral formulation. In multidimensional systems, the optimal tunnelling pathway is generally different from the minimum-energy pathway and is seen to ‘cut the corner’ around the transition state. A ring-polymer formulation of instanton theory leads to a practical computational method for applying the theory to describe, simulate and predict quantum tunnelling effects in complex molecular systems. It can be used to compute either the rate of a tunnelling process leading to a chemical reaction or the tunnelling splitting pattern of a molecular cluster. In this review, we introduce a unification of the theory’s derivation and discuss recent improvements to the numerical implementation." @default.
- W2806422408 created "2018-06-13" @default.
- W2806422408 creator A5037124074 @default.
- W2806422408 date "2018-04-03" @default.
- W2806422408 modified "2023-10-18" @default.
- W2806422408 title "Ring-polymer instanton theory" @default.
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